2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide

C8H16N2OS — CID 65493403

IUPAC2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CSCCO)CC1
InChIInChI=1S/C8H16N2OS/c9-7(10)5-8(1-2-8)6-12-4-3-11/h11H,1-6H2,(H3,9,10)
InChIKeyROBSPYGZNHABOX-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.82
Rot. Bonds6

About 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide

2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide (PubChem CID 65493403) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide
PubChem CID65493403
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CSCCO)CC1
InChIInChI=1S/C8H16N2OS/c9-7(10)5-8(1-2-8)6-12-4-3-11/h11H,1-6H2,(H3,9,10)
InChIKeyROBSPYGZNHABOX-UHFFFAOYSA-N
XLogP0.82
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide (CID 65493403) is 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(CSCCO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide?
The InChIKey is ROBSPYGZNHABOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c9-7(10)5-8(1-2-8)6-12-4-3-11/h11H,1-6H2,(H3,9,10).
What are the key properties of 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide?
2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide has a molecular weight of 188.30 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]ethanimidamide is sourced from PubChem (CID 65493403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).